(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C7H9NO2 — CID 25312617

IUPAC(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyLBQDRIPGKCMORI-RITPCOANSA-N
MW139.15 g/mol
LogP0.92
Rot. Bonds

About (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 25312617) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID25312617
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyLBQDRIPGKCMORI-RITPCOANSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
CID 15154157
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
2-[(1R,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
CID 98092323
7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 57319517
(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 158451480
2-(2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 71899286
(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 98084070
(1R,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345707
2-aminoaziridine-1-carboxylic acid
CID 154148433
methyl (2R)-2-[(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-hydroxypropanoate
CID 14319253
6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90415558
1-(6-azabicyclo[3.2.1]oct-2-en-6-yl)ethanone
CID 58497631

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 25312617) is (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)N1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LBQDRIPGKCMORI-RITPCOANSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 25312617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).